Crystallography Open Database

Information card for entry 1549305

Preview

Coordinates	1549305.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H18 N2 O
Calculated formula	C28 H18 N2 O
SMILES	O=C1c2cccnc2c2c3c1ccc(N(c1ccccc1)c1ccccc1)c3ccc2
Title of publication	Red-emissive azabenzanthrone derivatives for photodynamic therapy irradiated with ultralow light power density and two-photon imaging.
Authors of publication	Zang, Qiguang; Yu, Jiayi; Yu, Wenbin; Qian, Jun; Hu, Rongrong; Tang, Ben Zhong
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	23
Pages of publication	5165 - 5171
a	7.1516 ± 0.0004 Å
b	8.5555 ± 0.0005 Å
c	16.6112 ± 0.001 Å
α	100.052 ± 0.005°
β	95.016 ± 0.005°
γ	90.498 ± 0.005°
Cell volume	996.63 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.085
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1342
Weighted residual factors for all reflections included in the refinement	0.1659
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
228826 (current)	2019-11-17	cif/ Updating files of 1549304, 1549305 Original log message: Adding full bibliography for 1549304--1549305.cif.	1549305.cif
207452	2018-04-24	cif/ Adding structures of 1549304, 1549305 via cif-deposit CGI script.	1549305.cif